(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate

C103H164F2N12O22P2S2 — CID 140922585

IUPAC(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2ccc(NC(=O)CCC(=O)OCc3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)nc2=O)CC1O)OC1[C@@H](COP(=S)(OCC[N+]#[C-])OC2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H]2F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1F
InChIInChI=1S/C103H164F2N12O22P2S2/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64-127-80-69-78(70-81(128-65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)93(80)129-66-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)73-130-89(122)57-56-86(120)109-85-58-62-115(102(125)110-85)88-71-79(119)83(135-88)74-133-140(142,131-67-60-106-6)139-95-84(137-99(91(95)105)116-63-59-87(121)111-103(116)126)75-134-141(143,132-68-61-107-7)138-94-82(72-118)136-100(90(94)104)117-76-108-92-96(117)112-101(114-98(92)124)113-97(123)77(4)5/h58-59,62-63,69-70,76-77,79,82-84,88,90-91,94-95,99-100,118-119H,8-57,60-61,64-68,71-75H2,1-5H3,(H,111,121,126)(H,109,110,120,125)(H2,112,113,114,123,124)/t79?,82-,83-,84-,88-,90+,91+,94?,95?,99-,100-,140?,141?/m1/s1
InChIKeyIVVWMXPSXWNJCC-KPQFSSJJSA-N
MW2086.59 g/mol
LogP22.14
Rot. Bonds82

About (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate

(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate (PubChem CID 140922585) has the molecular formula C103H164F2N12O22P2S2 and a molecular weight of 2086.59 g/mol. Its IUPAC name is (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
PubChem CID140922585
Molecular FormulaC103H164F2N12O22P2S2
Molecular Weight2086.59 g/mol
Exact Mass2085.10
IUPAC Name(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2ccc(NC(=O)CCC(=O)OCc3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)nc2=O)CC1O)OC1[C@@H](COP(=S)(OCC[N+]#[C-])OC2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H]2F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1F
InChIInChI=1S/C103H164F2N12O22P2S2/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64-127-80-69-78(70-81(128-65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)93(80)129-66-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)73-130-89(122)57-56-86(120)109-85-58-62-115(102(125)110-85)88-71-79(119)83(135-88)74-133-140(142,131-67-60-106-6)139-95-84(137-99(91(95)105)116-63-59-87(121)111-103(116)126)75-134-141(143,132-68-61-107-7)138-94-82(72-118)136-100(90(94)104)117-76-108-92-96(117)112-101(114-98(92)124)113-97(123)77(4)5/h58-59,62-63,69-70,76-77,79,82-84,88,90-91,94-95,99-100,118-119H,8-57,60-61,64-68,71-75H2,1-5H3,(H,111,121,126)(H,109,110,120,125)(H2,112,113,114,123,124)/t79?,82-,83-,84-,88-,90+,91+,94?,95?,99-,100-,140?,141?/m1/s1
InChIKeyIVVWMXPSXWNJCC-KPQFSSJJSA-N
XLogP22.14
TPSA397.76 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds82
Heavy Atoms143
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002086.59
LogP ≤ 522.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
The IUPAC name of (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate (CID 140922585) is (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate.
What is the SMILES notation for (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
The canonical SMILES for (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate is [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2ccc(NC(=O)CCC(=O)OCc3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)nc2=O)CC1O)OC1[C@@H](COP(=S)(OCC[N+]#[C-])OC2[C@@H](CO)O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)[C@H]2F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1F.
What is the InChIKey of (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
The InChIKey is IVVWMXPSXWNJCC-KPQFSSJJSA-N. The full InChI is InChI=1S/C103H164F2N12O22P2S2/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-64-127-80-69-78(70-81(128-65-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)93(80)129-66-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3)73-130-89(122)57-56-86(120)109-85-58-62-115(102(125)110-85)88-71-79(119)83(135-88)74-133-140(142,131-67-60-106-6)139-95-84(137-99(91(95)105)116-63-59-87(121)111-103(116)126)75-134-141(143,132-68-61-107-7)138-94-82(72-118)136-100(90(94)104)117-76-108-92-96(117)112-101(114-98(92)124)113-97(123)77(4)5/h58-59,62-63,69-70,76-77,79,82-84,88,90-91,94-95,99-100,118-119H,8-57,60-61,64-68,71-75H2,1-5H3,(H,111,121,126)(H,109,110,120,125)(H2,112,113,114,123,124)/t79?,82-,83-,84-,88-,90+,91+,94?,95?,99-,100-,140?,141?/m1/s1.
What are the key properties of (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?
(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate has a molecular weight of 2086.59 g/mol, XLogP of 22.14, 82 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[(2R,5R)-5-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[[[(2R,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 140922585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).